Re: [Rdkit-discuss] reading multiple conformers from file

Hello, I was just wondering, has there been any progress on the multi-conformer sdf file reader since last year? best Thomas On 27 October 2016 at 05:20, Greg Landrum wrote: > Hi Thomas, > > You're right, reading multiple conformations out of an SDF does seem like >

[Rdkit-discuss] Periodic RMSD and C++ API Ubuntu Repo Updates?

Hi Greg, I know proteins are sometimes used within periodic boundaries. We aren't using proteins, but we will be using molecules within crystals. I was wondering if there is a way in RDKit to calculate RMSD between two periodic systems (such as two crystals, each containing molecules), and if